[(1R)-1-chloroethyl]benzene;2-[4-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C46H59ClN10O4 — CID 157350201

IUPAC[(1R)-1-chloroethyl]benzene;2-[4-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN([C@H](C)c2ccccc2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.C[C@@H](Cl)c1ccccc1
InChIInChI=1S/C23H29N5O2.C15H21N5O2.C8H9Cl/c1-15-13-27(16(2)17-6-4-3-5-7-17)14-19(15)21-25-23(29)20-12-24-22(28(20)26-21)18-8-10-30-11-9-18;1-9-6-16-7-11(9)13-18-15(21)12-8-17-14(20(12)19-13)10-2-4-22-5-3-10;1-7(9)8-5-3-2-4-6-8/h3-7,12,15-16,18-19H,8-11,13-14H2,1-2H3,(H,25,26,29);8-11,16H,2-7H2,1H3,(H,18,19,21);2-7H,1H3/t15?,16-,19?;;7-/m1.1/s1
InChIKeyBHKZQCKOXITXQL-OHXDHLIKSA-N
MW851.50 g/mol
LogP6.73
Rot. Bonds7

About [(1R)-1-chloroethyl]benzene;2-[4-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

[(1R)-1-chloroethyl]benzene;2-[4-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 157350201) has the molecular formula C46H59ClN10O4 and a molecular weight of 851.50 g/mol. Its IUPAC name is [(1R)-1-chloroethyl]benzene;2-[4-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name[(1R)-1-chloroethyl]benzene;2-[4-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID157350201
Molecular FormulaC46H59ClN10O4
Molecular Weight851.50 g/mol
Exact Mass850.44
IUPAC Name[(1R)-1-chloroethyl]benzene;2-[4-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN([C@H](C)c2ccccc2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.C[C@@H](Cl)c1ccccc1
InChIInChI=1S/C23H29N5O2.C15H21N5O2.C8H9Cl/c1-15-13-27(16(2)17-6-4-3-5-7-17)14-19(15)21-25-23(29)20-12-24-22(28(20)26-21)18-8-10-30-11-9-18;1-9-6-16-7-11(9)13-18-15(21)12-8-17-14(20(12)19-13)10-2-4-22-5-3-10;1-7(9)8-5-3-2-4-6-8/h3-7,12,15-16,18-19H,8-11,13-14H2,1-2H3,(H,25,26,29);8-11,16H,2-7H2,1H3,(H,18,19,21);2-7H,1H3/t15?,16-,19?;;7-/m1.1/s1
InChIKeyBHKZQCKOXITXQL-OHXDHLIKSA-N
XLogP6.73
TPSA159.83 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.50
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(1R)-1-chloroethyl]benzene;2-[4-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one with MolForge

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Related Compounds

2-[(3S,4S)-1-[(3-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136242443
2-[1-[(3-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136078771
2-[1-(4-Fluoro-benzyl)-4-methyl-pyrrolidin-3-yl]-7-(tetrahydro-pyran-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136078772
2-[1-[(2-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136078778
2-[(3S,4S)-1-[(4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136229586
2-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136240768
2-[1-[(2,4-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136267661
2-[1-[[4-(diethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136267689
2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136267703
2-[1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136267704
2-[4-methyl-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136267711
2-[1-[(2,6-difluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136267723

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-chloroethyl]benzene;2-[4-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of [(1R)-1-chloroethyl]benzene;2-[4-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 157350201) is [(1R)-1-chloroethyl]benzene;2-[4-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for [(1R)-1-chloroethyl]benzene;2-[4-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for [(1R)-1-chloroethyl]benzene;2-[4-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN([C@H](C)c2ccccc2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.C[C@@H](Cl)c1ccccc1.
What is the InChIKey of [(1R)-1-chloroethyl]benzene;2-[4-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is BHKZQCKOXITXQL-OHXDHLIKSA-N. The full InChI is InChI=1S/C23H29N5O2.C15H21N5O2.C8H9Cl/c1-15-13-27(16(2)17-6-4-3-5-7-17)14-19(15)21-25-23(29)20-12-24-22(28(20)26-21)18-8-10-30-11-9-18;1-9-6-16-7-11(9)13-18-15(21)12-8-17-14(20(12)19-13)10-2-4-22-5-3-10;1-7(9)8-5-3-2-4-6-8/h3-7,12,15-16,18-19H,8-11,13-14H2,1-2H3,(H,25,26,29);8-11,16H,2-7H2,1H3,(H,18,19,21);2-7H,1H3/t15?,16-,19?;;7-/m1.1/s1.
What are the key properties of [(1R)-1-chloroethyl]benzene;2-[4-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
[(1R)-1-chloroethyl]benzene;2-[4-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 851.50 g/mol, XLogP of 6.73, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-chloroethyl]benzene;2-[4-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 157350201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).